A graph representation of molecular ensembles for polymer property prediction
Name
d2sc02839e.pdf
Description
Published version
Size
1023.13 KB
Format
Adobe PDF
Checksum (MD5)
27e20f3073e3012b6bdfdad74f79ffec
Author(s)
Aldeghi, Matteo
Coley, Connor W
Date Issued
May 17, 2022
Journal
Chemical Science
Publisher
Royal Society of Chemistry (RSC)
Citation
Aldeghi, Matteo and Coley, Connor W. 2022. "A graph representation of molecular ensembles for polymer property prediction." Chemical Science, 13 (35).
Version
Final published version
Abstract
A graph representation that captures critical features of polymeric materials and an associated graph neural network achieve superior accuracy to off-the-shelf cheminformatics methodologies.
MIT Department
Massachusetts Institute of Technology. Department of Chemical Engineering
Massachusetts Institute of Technology. Department of Electrical Engineering and Computer Science
Terms of Use
Creative Commons Attribution NonCommercial License 3.0
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1039/d2sc02839e
